SHELL BOUNDARIES AND CORE-VALENCE REGIONS WITHIN ATOMIC ISOELECTRONICSERIES USING ELECTROSTATIC POTENTIAL DENSITY RATIO

It is shown the locations of the characteristic topological features i n the average electrostatic potential defined by the ratio of the elec trostatic potential V(r) and the spherically averaged electron density rho(r) can be identified with the inter-shell boundaries. Numerical t ests using the nonrelativistic numerical Hartree-Fock wave functions c orresponding to the Ne, Ar, Kr, Xe and Rn isoelectronic series provide excellent estimates of the formal shell charges. Accurate estimates o f the core-valence regions for atoms beyond Ar and the other isoelectr onic ions are provided for the first time.